methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

C13H13ClO5 — CID 28643126

IUPACmethyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOc1ccc(Cl)cc1/C(O)=C/C(=O)C(=O)OC
InChIInChI=1S/C13H13ClO5/c1-3-19-12-5-4-8(14)6-9(12)10(15)7-11(16)13(17)18-2/h4-7,15H,3H2,1-2H3/b10-7-
InChIKeyFOEZMOXHMYJKMM-YFHOEESVSA-N
MW284.70 g/mol
LogP2.38
Rot. Bonds5

About methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 28643126) has the molecular formula C13H13ClO5 and a molecular weight of 284.70 g/mol. Its IUPAC name is methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID28643126
Molecular FormulaC13H13ClO5
Molecular Weight284.70 g/mol
Exact Mass284.05
IUPAC Namemethyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOc1ccc(Cl)cc1/C(O)=C/C(=O)C(=O)OC
InChIInChI=1S/C13H13ClO5/c1-3-19-12-5-4-8(14)6-9(12)10(15)7-11(16)13(17)18-2/h4-7,15H,3H2,1-2H3/b10-7-
InChIKeyFOEZMOXHMYJKMM-YFHOEESVSA-N
XLogP2.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74565208
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313138
methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 53395920
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate
CID 42612201
(5-chloro-2-methoxyphenyl)-(2-ethoxyphenyl)methanone
CID 79020316
methyl (Z)-4-hydroxy-2-oxo-4-(2,3,4-trichlorophenyl)but-3-enoate
CID 82550960
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
5-chloro-2-(2-ethoxy-4-fluoroanilino)benzoic acid
CID 155452555

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 28643126) is methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is CCOc1ccc(Cl)cc1/C(O)=C/C(=O)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is FOEZMOXHMYJKMM-YFHOEESVSA-N. The full InChI is InChI=1S/C13H13ClO5/c1-3-19-12-5-4-8(14)6-9(12)10(15)7-11(16)13(17)18-2/h4-7,15H,3H2,1-2H3/b10-7-.
What are the key properties of methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 284.70 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 28643126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).